1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea

C22H25N3O — CID 91562596

IUPAC1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea
SMILESCC(C)(C)c1ccc(CCN(C(N)=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C22H25N3O/c1-22(2,3)18-9-7-16(8-10-18)12-14-25(21(23)26)20-6-4-5-17-15-24-13-11-19(17)20/h4-11,13,15H,12,14H2,1-3H3,(H2,23,26)
InChIKeyQOJMDVZEEVLXSR-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.66
Rot. Bonds4

About 1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea

1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea (PubChem CID 91562596) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea
PubChem CID91562596
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea
SMILESCC(C)(C)c1ccc(CCN(C(N)=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C22H25N3O/c1-22(2,3)18-9-7-16(8-10-18)12-14-25(21(23)26)20-6-4-5-17-15-24-13-11-19(17)20/h4-11,13,15H,12,14H2,1-3H3,(H2,23,26)
InChIKeyQOJMDVZEEVLXSR-UHFFFAOYSA-N
XLogP4.66
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea?
The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea (CID 91562596) is 1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea is CC(C)(C)c1ccc(CCN(C(N)=O)c2cccc3cnccc23)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea?
The InChIKey is QOJMDVZEEVLXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-22(2,3)18-9-7-16(8-10-18)12-14-25(21(23)26)20-6-4-5-17-15-24-13-11-19(17)20/h4-11,13,15H,12,14H2,1-3H3,(H2,23,26).
What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea?
1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea has a molecular weight of 347.46 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea is sourced from PubChem (CID 91562596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).